6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[3-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanamide
기본 정보
- CAS
870891-83-1- 표준 SMILES
CC(=O)N[C@H]1[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](OCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)[C@@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O- InChIKey
YIKYAIXPUAIQIG-YZCYSROISA-N- 분자식
- C39H67N5O18S
- 평균 분자량
- 926 g/mol
- 단동위원소 질량
- 925.42018148
이름 및 식별자
- 우선 이름
- 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[3-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanamide
- IUPAC
- 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[3-[(2R,3R,4S,5S,6R)-4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypropyl]hexanamide
- 영어명
- (3aS,4S,6aR)-N-[6-[[3-[[O-2-(Acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1-3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1-2)]-beta-D-galactopyranosyl]oxy]propyl]amino]-6-oxohexyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
- 분자식
- C39H67N5O18S
- 분자량
- 926.04
이름 및 동의어
orb3237355Blood Group A trisaccharide, spacer-biotin conjugate(3aS,4S,6aR)-N-[6-[[3-[[O-2-(Acetylamino)-2-deoxy-α-D-galactopyranosyl-(1→3)-O-[6-deoxy-α-L-galactopyranosyl-(1→2)]-β-D-galactopyranosyl]oxy]propyl]amino]-6-oxohexyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide1H-Thieno[3,4-d]imidazole-4-pentanamide, N-[6-[[3-[[O-2-(acetylamino)-2-deoxy-α-D-galactopyranosyl-(1→3)-O-[6-deoxy-α-L-galactopyranosyl-(1→2)]-β-D-galactopyranosyl]oxy]propyl]amino]-6-oxohexyl]hexahydro-2-oxo-, (3aS,4S,6aR)-(3aS,4S,6aR)-N-[6-[[3-[[O-2-(Acetylamino)-2-deoxy-alpha-D-galactopyranosyl-(1-3)-O-[6-deoxy-alpha-L-galactopyranosyl-(1-2)]-beta-D-galactopyranosyl]oxy]propyl]amino]-6-oxohexyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide
데이터베이스 식별자
- CAS
물성
구조 계산 물성
- XLogP
- -4.2
- 극성 표면적
- 371 Ų
- 수소 결합 공여자 수
- 13
- 수소 결합 수용자 수
- 19
- 회전 가능 결합 수
- 23
- 무거운 원자 수
- 63
- 형식 전하
- 0
- 복잡도
- 1,480
물리화학적 성질
- 끓는 점
- 1280.1 · 1280.1±65.0 °C(Predicted)
- 밀도
- 1.46 · 1.46±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 12.79 · 12.79±0.70(Predicted)
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